ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate

C13H22N2O3 — CID 147759481

IUPACethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCNC[C@@H]1N1CCCCC1=O
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)10-6-7-14-9-11(10)15-8-4-3-5-12(15)16/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyHDTVJJIWSHFCBE-QWRGUYRKSA-N
MW254.33 g/mol
LogP0.54
Rot. Bonds3

About ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate

ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate (PubChem CID 147759481) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate
PubChem CID147759481
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCNC[C@@H]1N1CCCCC1=O
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)10-6-7-14-9-11(10)15-8-4-3-5-12(15)16/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyHDTVJJIWSHFCBE-QWRGUYRKSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate
CID 85299400
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
ethyl (3S,4R)-3-methylpiperidine-4-carboxylate
CID 27282207
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
1-pyrrolidin-3-ylpiperidin-2-one
CID 62329305
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
1-[(3R,4S)-4-aminopyrrolidin-3-yl]piperidin-2-one
CID 89033638
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720
ethyl 3-aminoazepane-4-carboxylate
CID 155145528
ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
CID 25418924
trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 68977191

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate (CID 147759481) is ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate is CCOC(=O)[C@H]1CCNC[C@@H]1N1CCCCC1=O.
What is the InChIKey of ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate?
The InChIKey is HDTVJJIWSHFCBE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-18-13(17)10-6-7-14-9-11(10)15-8-4-3-5-12(15)16/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate?
ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-(2-oxopiperidin-1-yl)piperidine-4-carboxylate is sourced from PubChem (CID 147759481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).